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First‐order correlation‐kinetic contribution to Kohn–Sham exchange charge density function in atoms, using quantal density functional theory approach
Author(s) -
Sen K. D.,
Luque F. Javier
Publication year - 2004
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.20262
Subject(s) - density functional theory , charge density , kinetic energy , chemistry , charge (physics) , kohn–sham equations , electron density , atomic physics , electron , charge exchange , electronic correlation , ground state , electron exchange , work (physics) , molecular physics , physics , computational chemistry , ion , quantum mechanics , organic chemistry
Using the static exchange‐correlation charge density concept, the total integrated exchange‐charge density function is calculated within the nonrelativistic spin‐restricted exchange‐only (i) optimized effective potential model, and (ii) nonvariational local potential derived from the exchange‐only work potential within the quantal density functional theory, for the ground‐state isoelectronic series: Ga + , Zn, Cu − ; In + , Cd, Ag − ; and Tl + , Hg, Au − . The difference between the exchange charge density function derived from these potentials is employed to evaluate the first‐order correlation‐kinetic contribution to the integrated exchange charge density. This contribution is found to be important for both the intra‐ and inter‐shell regions. Screening effects on the contribution due to the nd 10 ( n = 3–5) subshells are discussed through comparisons with similar calculations on Ca, Sr, and Ba, wherein nd 10 electrons are absent. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2005